ISDA: 32TO

A1KFP
MG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KFP

IUPAC Name: 2-(3-cyano-1,2,4-triazol-1-yl)-~{N}-[(3~{S})-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cncn1)N[C@H]1CCN(c2ccc3ncccc3c2)C1

InChI: InChI=1S/C17H18N6O/c24-17(10-23-12-18-11-20-23)21-14-5-7-22(9-14)15-3-4-16-13(8-15)2-1-6-19-16/h1-4,6,8,11-12,14H,5,7,9-10H2,(H,21,24)/t14-/m0/s1

InChI Key: MKISOBXACMGVKJ-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C19 H19 N7 O

Molecular weight: 361.400

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(3-cyano-1,2,4-triazol-1-yl)-~{N}-[(3~{S})-1-(2-methylquinolin-6-yl)pyrrolidin-3-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19N7O/c1-13-2-3-14-8-16(4-5-17(14)22-13)25-7-6-15(10-25)23-19(27)11-26-12-21-18(9-20)24-26/h2-5,8,12,15H,6-7,10-11H2,1H3,(H,23,27)/t15-/m0/s1
InChIKey	InChI	1.06	BJRGHYFCLGZJCG-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2cc(ccc2n1)N3CC[C@@H](C3)NC(=O)Cn4cnc(n4)C#N
SMILES	CACTVS	3.385	Cc1ccc2cc(ccc2n1)N3CC[CH](C3)NC(=O)Cn4cnc(n4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2cc(ccc2n1)N3CC[C@@H](C3)NC(=O)Cn4cnc(n4)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2cc(ccc2n1)N3CCC(C3)NC(=O)Cn4cnc(n4)C#N

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